Dynamic mean field density functional theory

In dynamic mean field density functional theory, the dynamics of the polymer melt under simple steady shear is described by the time evolution of density fields p/. The dynamics is governed by a diffusion-convection equation with sheared periodic boundary conditions and can readily be extended with (second order) reaction terms in the following manner ... 

The dynamic mean-field density functional method is similar to DPD in practice, but not in its mathematical formulation. This method is built around the density functional theory of coarse-grained systems. The actual simulation is a... 

Abbreviations MD, molecular dynamics TST, transition state theory EM, energy minimization MSD, mean square displacement PFG-NMR, pulsed field gradient nuclear magnetic resonance VAF, velocity autocorrelation function RDF, radial distribution function MEP, minimum energy path MC, Monte Carlo GC-MC, grand canonical Monte Carlo CB-MC, configurational-bias Monte Carlo MM, molecular mechanics QM, quantum mechanics FLF, Hartree-Fock DFT, density functional theory BSSE, basis set superposition error DME, dimethyl ether MTG, methanol to gasoline. 

Finally a method which shows promise for the future is d5mamic mean field theory. Dynamical mean field theory uses an approximation to the local spectral density functional (rather than energy density functional) and a set of correlated local orbitals. For solids this local description is combined with a periodic description such as DFT using EDA to provide a method of dealing with both localised and delocalised electrons." Anisimov et applied this method to the photo-... 

Car and Parrinello [97,98] proposed a scheme to combine density functional theory [99] with molecular dynamics in a paper that has stimulated a field of research and provided a means to explore a wide range of physical applications. In this scheme, the energy functional [ (/, , / , ] of the Kohn-Sham orbitals, (/(, nuclear positions, Ri, and external parameters such as volume or strain, is minimized, subject to the ortho-normalization constraint on the orbitals, to determine the Born-Oppenheimer potential energy surface. The Lagrangian,... 

The enormous progress of electronic computers has allowed the accurate description (by means of new disciplines like computational physics and theoretical chemishy) of physicochemical systems via numerical solution of the basic equations. An extended quantum mechanical description of the electron density in molecular systems (via self-consistent field or density functional theory) and molecular dynamics are now possible on more or less ab initio methods and are able to describe most of experimentally accessible physicochemical systems with accuracies of thermodynamic level, or even to provide presumably realistic descriptions of systems (like the ones at the interior of Jovian planets) which are not accessible to experiments. 

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